(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate

C14H25F2O6P — CID 139264093

IUPAC(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)CCOC(C)=O
InChIInChI=1S/C14H25F2O6P/c1-4-6-9-21-23(19,22-10-7-5-2)14(15,16)13(18)8-11-20-12(3)17/h4-11H2,1-3H3
InChIKeyGYHLFEXQJZXIOO-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.93
Rot. Bonds13

About (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate

(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate (PubChem CID 139264093) has the molecular formula C14H25F2O6P and a molecular weight of 358.32 g/mol. Its IUPAC name is (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate.

Molecular Properties

Compound Name(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate
PubChem CID139264093
Molecular FormulaC14H25F2O6P
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)CCOC(C)=O
InChIInChI=1S/C14H25F2O6P/c1-4-6-9-21-23(19,22-10-7-5-2)14(15,16)13(18)8-11-20-12(3)17/h4-11H2,1-3H3
InChIKeyGYHLFEXQJZXIOO-UHFFFAOYSA-N
XLogP3.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate?
The IUPAC name of (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate (CID 139264093) is (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate.
What is the SMILES notation for (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate?
The canonical SMILES for (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate is CCCCOP(=O)(OCCCC)C(F)(F)C(=O)CCOC(C)=O.
What is the InChIKey of (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate?
The InChIKey is GYHLFEXQJZXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2O6P/c1-4-6-9-21-23(19,22-10-7-5-2)14(15,16)13(18)8-11-20-12(3)17/h4-11H2,1-3H3.
What are the key properties of (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate?
(4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate has a molecular weight of 358.32 g/mol, XLogP of 3.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate is sourced from PubChem (CID 139264093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).